Abstract
Bisthiosemicarbazone ligands and copper complexes, a promising class of molecules for imaging, have been studied by DFT/MO6 theory with NBO analysis to reveal strong delocalization. To shed light into the aspects of hypoxia selectivity of complexes was inferred from binding of copper complexes with HIF-1α by QM/MM docking. The affinity of copper complexes cross-validated by force filed analysis.
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